Information card for entry 1560056

Structure parameters

• Formula: C38 H42 N8 O8
• Calculated formula: C38 H42 N8 O8
• SMILES: c1nc(ccc1)c1ccccn1.n1c(C)c(nc(C)c1C)C.n1c(C)c(nc(C)c1C)C.N(=O)(=O)c1c(O)cccc1O.N(=O)(=O)c1c(O)cccc1O
• Title of publication: Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol
• Authors of publication: Rajkumar, Madhu; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 178 - 185
• a: 7.4104 ± 0.0007 Å
• b: 8.8964 ± 0.0009 Å
• c: 15.7722 ± 0.0015 Å
• α: 95.531 ± 0.007°
• β: 101.446 ± 0.007°
• γ: 111.676 ± 0.008°
• Cell volume: 930.47 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No